III.G.1.a.

Comparison of levels of theory for B-S

Click on an entry for a histogram of the values.
The subscript refers to how many bonds of that type have been calculated.

average calculated bond lengths (Å)

Methods with predefined basis sets
semi-empirical	AM1	1.4679 2
semi-empirical	PM6	1.5993 4
composite	G2	1.6160 4
	G3	1.6160 4
	G3B3	1.6351 4
	CBS-Q	1.6193 4

average calculated bond lengths (Å)

Methods with standard basis sets
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z
hartree fock	HF	1.5712 3	1.6436 4	1.6176 4	1.6568 4	1.6160 4	1.6161 4	1.6124 4	1.6128 4	1.6127 4	1.6129 4	1.5945 2	1.6105 4	1.6214 4	1.6093 4	1.6062 4	1.6212 4	1.6088 4	1.6060 4	1.5951 2
hartree fock	ROHF		1.6288 1	1.6053 1		1.6022 1	1.6022 1	1.6024 1	1.6002 1					1.6092 1	1.5986 1
density functional	LSDA	1.5957 4	1.6414 4	1.6325 4	1.6668 4	1.6334 4	1.6334 4	1.6271 4	1.6238 4	1.6238 4	1.6266 4			1.6365 4	1.6188 4	1.6292 2	1.6322 4	1.6301 2	1.6272 2
	SVWN		1.6523 4			1.6334 4		1.6271 4
	BLYP	1.6215 3	1.6707 4	1.6492 4	1.6857 4	1.6505 4	1.6505 4	1.6443 4	1.6427 4	1.6426 4	1.6435 4			1.6528 4	1.6359 4		1.6328 2
	B1B95	1.5895 4	1.6392 4	1.6297 4	1.6644 4	1.6329 4	1.6296 4	1.6240 4	1.6237 4	1.6237 4	1.6248 4			1.6333 4	1.6182 4	1.6301 2	1.6298 4	1.6313 2	1.6286 2
	B3LYP	1.5947 4	1.5422 4	1.6344 4	1.6710 4	1.6391 4	1.6350 4	1.6297 4	1.6281 4	1.6456 2	1.6287 4	1.6046 2	1.6249 4	1.6382 4	1.6223 4	1.6189 4	1.6351 4	1.6210 4	1.6182 4	1.6045 2
	B3LYPultrafine					1.6391 4
	B3PW91	1.6130 2	1.6554 4	1.6333 4	1.6681 4	1.6325 4	1.6325 4	1.6273 4	1.6260 4	1.6433 2	1.6271 4			1.6362 4	1.6213 4		1.6188 2
	mPW1PW91	1.5872 3	1.6527 4	1.6491 2	1.6652 4	1.6294 4	1.6293 4	1.6242 4	1.6234 4	1.6233 4	1.6245 4			1.6332 4	1.6189 4		1.6165 2
	M06-2X					1.6248 4
	PBEPBE	1.6274 2	1.6675 4	1.6672 2	1.7048 2	1.6459 4	1.6459 4	1.6396 4	1.6390 4	1.6389 4	1.6402 4	1.6146 2		1.6486 4	1.6336 4	1.6456 2		1.6171 2	1.6436 2	1.6203 1
	PBEPBEultrafine					1.6247 2
	HSEh1PBE					1.6305 4
Moller Plesset perturbation	MP2FC	1.6206 2	1.6713 4	1.6404 4	1.6840 4	1.6325 4	1.6326 4	1.6273 4	1.6303 4	1.6301 4	1.6337 4		1.6280 4	1.6475 4	1.6301 4	1.6074 1	1.6488 4	1.6295 4	1.6079 1	1.6074 2
	MP2FU	1.6204 2	1.6713 4	1.6636 2	1.7100 2	1.6302 4	1.6302 4	1.6250 4	1.6293 4	1.6505 2	1.6502 2			1.6460 4	1.6432 2	1.6028 1	1.6278 2			1.6014 2
	MP3					1.6225 4
	MP4		1.7346 2			1.6499 4			1.6197 2	1.6774 2					1.6448 4
	B2PLYP					1.6361 4		1.6310 4
Configuration interaction	CID		1.6834 2	1.6482 2	1.6989 2	1.6220 4			1.6195 4
Configuration interaction	CISD		1.6916 2	1.6532 2	1.7075 2	1.6265 4			1.6424 2
Quadratic configuration interaction	QCISD		1.6797 4	1.6656 2	1.7240 2	1.6369 4	1.6584 2	1.6321 4	1.6350 4	1.6350 4	1.6567 2			1.6518 4	1.6385 3					1.6157 1
Quadratic configuration interaction	QCISD(T)					1.6426 4			1.6205 2					1.6800 2	1.6576 2		1.6786 2	1.6562 2
Coupled Cluster	CCD		1.6897 2	1.6548 2	1.7052 2	1.6260 4	1.6473 2	1.6373 2	1.6239 4	1.6439 2	1.6484 2			1.6409 4	1.6405 2		1.6606 2	1.6393 2
	CCSD					1.6310 4			1.6100 2
	CCSD(T)		1.6599 1			1.6175 2	1.6177 2	1.6241 1	1.6175 2	1.6240 1		1.6196 1		1.6766 2	1.6443 3		1.6755 2	1.6535 2		1.6206 1
	CCSD(T)=FULL					1.6592 2

average calculated bond lengths (Å)

Methods with effective core potentials (select basis sets)
		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD
hartree fock	HF	1.6731 4	1.6342 4	1.6682 4	1.6203 4	1.6549 4	1.6511 4
density functional	B1B95	1.6591 1	1.6333 1
density functional	B3LYP	1.6961 4	1.6584 4	1.6902 4	1.6454 4	1.6754 4	1.6678 4
Moller Plesset perturbation	MP2FC	1.7089 4	1.6580 4	1.6954 4	1.6410 4	1.6839 4	1.6802 4

For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.